Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy最新文献

筛选
英文 中文
A smartphone-enabled colorimetric sensor based on VS2 quantum dots for Rapid and on-site detection of ferric ions. 一种基于VS2量子点的智能手机比色传感器,用于快速和现场检测铁离子。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-16 DOI: 10.1016/j.saa.2024.125609
Anushka Yadav, Pinky Sagar, Monika Srivastava, Amit Srivastava, Rajneesh Kumar, S K Srivastava
{"title":"A smartphone-enabled colorimetric sensor based on VS<sub>2</sub> quantum dots for Rapid and on-site detection of ferric ions.","authors":"Anushka Yadav, Pinky Sagar, Monika Srivastava, Amit Srivastava, Rajneesh Kumar, S K Srivastava","doi":"10.1016/j.saa.2024.125609","DOIUrl":"10.1016/j.saa.2024.125609","url":null,"abstract":"<p><p>This research delves into the holistic hydrothermal synthesis of VS<sub>2</sub> QDs and their subsequent utilization as a fluorescent probe for the subtle detection of ferric ions (Fe<sup>3+</sup>) in practical sample matrices. The detection paradigms harness a colorimetric sensing mechanism, amplified by smartphone-enabled analytical integration for improved precision and real-time monitoring. A comprehensive suite of analytical characterization techniques has been employed, revealing that the as-synthesized VS<sub>2</sub> QDs feature a surface densely populated with functional groups. While the VS<sub>2</sub> QDs showcase interactions with multifarious metal ions in aqueous media, they set forth a pronounced and selective fluorescent quenching response toward Fe<sup>3+</sup> ions, markedly surpassing their interactions with other metal ions. The developed sensing probe exhibits a linear detection range spanning from 0 - 90 μM, with a LOD as low as 2.25 μM, also exhibits exceptional sensitivity (K<sub>D</sub> ∼ 0.8 × 10<sup>4</sup> M<sup>-1</sup>) and remarkable selectivity for Fe<sup>3+</sup> ions, harnessing the intrinsic photoluminescent characteristics of VS<sub>2</sub> QDs. In addition, a sophisticated portable smartphone platform, integrated with a radiometric fluorescence probe specifically tailored for in-situ detection of Fe<sup>3+</sup> at the point of care, exhibits a LOD of approximately 5.05 μM, a value that resides below the prescribed safety threshold. Thus, the proposed probe stands to function as an exceptionally potent sensing apparatus for the precise quantification of Fe<sup>3+</sup> in complex real-world samples.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125609"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Resonance light scattering combined with miniaturized Thermal-Assisted Purge-and-Trap device for screening of hydrochloride drugs. 共振光散射联合小型热辅助吹扫捕集装置筛选盐酸药物。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-16 DOI: 10.1016/j.saa.2024.125605
Chenbing Xi, Chi Tian, Laishui Yu, Yuhao Xiong, Zhijiao Tang, Zhengyi Chen
{"title":"Resonance light scattering combined with miniaturized Thermal-Assisted Purge-and-Trap device for screening of hydrochloride drugs.","authors":"Chenbing Xi, Chi Tian, Laishui Yu, Yuhao Xiong, Zhijiao Tang, Zhengyi Chen","doi":"10.1016/j.saa.2024.125605","DOIUrl":"10.1016/j.saa.2024.125605","url":null,"abstract":"<p><p>Resonance Light Scattering (RLS) is a sensitive analytical technology hindered by its susceptibility to impurities in complex samples. This study introduces a combination of RLS with a high-efficiency sample preparation device, the Miniaturized Thermal-Assisted Purge-and-Trap (MTAPT), enhancing RLS's effectiveness in complex sample analysis. Specifically, we utilized MTAPT-RLS for the indirect screening of illegal hydrochloride drug additions in health products, based on three considerations: the transformation of bound HCl in hydrochloride drugs into volatile HCl under strong acid and heat; the minimal Cl content in health products for taste purposes; and the detectability of Cl ions by RLS upon the addition of AgNO<sub>3</sub> and a stabilizer. Employing RLS, this method quantifies Cl elements via fluorescence signals, achieving a linear response (R = 0.9984) across 5.0-80.0 μg/mL and a recovery rate of 94.1-114.0 % across three sample types. With a detection limit of 2.0 μg/mL, this approach exceeds traditional rapid detection methods in speed and sensitivity, offering substantial benefits for food safety monitoring. Additionally, we developed a smartphone-based detection system utilizing RGB signal changes captured by smartphone cameras, coupled with a custom app. This system shows a linear response (R = 0.9888) within the same concentration range and detection limit. Notably, the green light source provided the highest sensitivity, aligning with the RLS peak at approximately 520 nm. With its excellent portability, this method is well-suited for on-site rapid detection, independent of bulky analytical instruments.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125605"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A highly-sensitive fluorescent probe for the detection of copper ions and its applications in water quality monitoring, neural cell imaging and plant imaging. 一种用于铜离子检测的高灵敏度荧光探针及其在水质监测、神经细胞成像和植物成像中的应用。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-18 DOI: 10.1016/j.saa.2024.125613
Junjie Chen, Shengdong Liu, Dongmei Deng, Guangkun Guo, Yonggang Min
{"title":"A highly-sensitive fluorescent probe for the detection of copper ions and its applications in water quality monitoring, neural cell imaging and plant imaging.","authors":"Junjie Chen, Shengdong Liu, Dongmei Deng, Guangkun Guo, Yonggang Min","doi":"10.1016/j.saa.2024.125613","DOIUrl":"10.1016/j.saa.2024.125613","url":null,"abstract":"<p><p>High copper levels pose a risk to environmental and human health due to their toxicity and widespread industrial application, in which abnormal copper levels are associated with various diseases both in neurodegenerative diseases and plant growth. Thus, a turn-on fluorescent probe BBYD-Cu, based on donor-acceptor type structure, was designed and synthesized with easy preparations. BBYD-Cu can specifically recognized Cu<sup>2+</sup> by 2-picolinic ester group, then released the fluorophore to enhance the fluorescent signals. With a detection limit of 31 nM, it displays extremely sensitive and precise Cu<sup>2+</sup> detection. In addition, BBYD-Cu has the advantages of fast response speed (within 3 min), excellent selectivity and strong anti-interference ability for Cu<sup>2+</sup>. Significantly, the BBYD-Cu demonstrates superior detection and imaging performance even in intricate real-world environmental samples, biological nerve cells and plant soybean sprout root tissue.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125613"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142883831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The role of third component in coumarin-based all-small-molecule ternary organic solar cells with non-fullerene acceptor based on molecular stacking. 基于分子堆叠的非富勒烯受体的香豆素基全小分子三元有机太阳能电池中第三组分的作用。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-19 DOI: 10.1016/j.saa.2024.125624
Li-Li Wang, Hai-Ping Zhou, Zhi-Wen Zhao, Qing-Qing Pan, Xing-Man Liu, Jin-Hong Han, Zhongmin Su
{"title":"The role of third component in coumarin-based all-small-molecule ternary organic solar cells with non-fullerene acceptor based on molecular stacking.","authors":"Li-Li Wang, Hai-Ping Zhou, Zhi-Wen Zhao, Qing-Qing Pan, Xing-Man Liu, Jin-Hong Han, Zhongmin Su","doi":"10.1016/j.saa.2024.125624","DOIUrl":"10.1016/j.saa.2024.125624","url":null,"abstract":"<p><p>The power conversion efficiency (PCE) of ternary all-small-molecule organic solar cells (T-ASM-OSCs) differs significantly from that of the polymer systems (2 %), and the role of third component remains unclear. The electron donor of coumarin derivatives with simple structure and strong and broad light absorption has high PCE for T-ASM-OSCs composed of non-fullerene acceptors (Y6 and DBTBT-IC). Here, we calculated the electronic structure and interfacial properties of the binary C1-CN:Y6 and ternary C1-CN:Y6:DBTBT-IC systems using molecular dynamic (MD) simulations and density functional theory (DFT) to explore the role of the third component (DBTBT-IC). The addition of the third component mainly facilitates the different stacking patterns of the host system in ternary OSCs, optimizes the charge transfer properties, enhances the light absorption, generates more CT pathways and significantly promotes the charge separation for unfavorable stacking patterns. While the guest system composed of C1-CN:DBTBT-IC also leads to the ternary system with more stable stacking patterns and low exciton binding energy. This work elucidates the role of the third component and the importance of interfacial molecular stacking, providing theoretical guidance for the selection and design of organic photovoltaic materials.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125624"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A novel mitochondrial-targeted fluorescent probe for ratiometric imaging of nitric oxide in cells and zebrafish. 一种新型线粒体靶向荧光探针,用于细胞和斑马鱼中一氧化氮的比例成像。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-18 DOI: 10.1016/j.saa.2024.125636
Bin Lin, Jiaxin Fan, Shuting Li, Yifeng Han
{"title":"A novel mitochondrial-targeted fluorescent probe for ratiometric imaging of nitric oxide in cells and zebrafish.","authors":"Bin Lin, Jiaxin Fan, Shuting Li, Yifeng Han","doi":"10.1016/j.saa.2024.125636","DOIUrl":"10.1016/j.saa.2024.125636","url":null,"abstract":"<p><p>Nitric oxide (NO) is a key signaling molecule that regulates energy metabolism, apoptosis, and antioxidant balance within mitochondria. It is closely associated with the development of cardiovascular diseases, neurodegenerative diseases, and cancer. Therefore, developing fluorescent probes capable of accurately detecting NO levels in mitochondria is essential for understanding disease mechanisms and clinical diagnostics. In this study, we developed a novel fluorescent probe based on the isophorone fluorophore. This probe achieves high sensitivity and specific ratiometric detection of NO in mitochondria by regulating the intramolecular charge transfer (ICT) effect. The probe emits red fluorescence before reacting with NO, and the addition of NO triggers an amine-NO addition reaction that inhibits the ICT effect, resulting in a color change to yellow-green fluorescence. This ratiometric fluorescence response provides a new method for quantitatively detecting NO. Additionally, the probe has a significant Stokes shift and good ratiometric wavelength separation, enhancing detection accuracy. It localizes explicitly to mitochondria, directly reflecting changes in mitochondrial NO concentration. Experiments in HeLa cells and zebrafish models have demonstrated the potential application of the probe in diagnosing and studying NO-related diseases. This provides new strategies and tools for researching the biological functions of NO and the early diagnosis of related diseases.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125636"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142873217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rapid and high accuracy identification of culture medium by CNN of Raman spectra. 通过拉曼光谱 CNN 对培养基进行快速、高精度的鉴定。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-16 DOI: 10.1016/j.saa.2024.125608
Yu Wan, Yue Jiang, Weiheng Zheng, Xinxin Li, Yuanchen Sun, Zongnan Yang, Chuang Qi, Xiangwei Zhao
{"title":"Rapid and high accuracy identification of culture medium by CNN of Raman spectra.","authors":"Yu Wan, Yue Jiang, Weiheng Zheng, Xinxin Li, Yuanchen Sun, Zongnan Yang, Chuang Qi, Xiangwei Zhao","doi":"10.1016/j.saa.2024.125608","DOIUrl":"10.1016/j.saa.2024.125608","url":null,"abstract":"<p><p>Culture media are widely used for biological research and production. It is essential for the growth of microorganisms, cells, or tissues. It includes complex components like carbohydrates, proteins, vitamins, and minerals. The media's consistency is key for predictable outcomes in biology applications. However, traditional methods of analyzing media are costly and time-consuming by using chromatography or mass spectrometry. This study introduces an innovative approach using optimized convolutional neural networks (CNN) combined with Raman spectroscopy to identify culture media. Samples of culture media from different models and batches are prepared for identification experiment. Raman spectra of each culture media samples are captured with unique molecular vibrations and rotations by Raman spectrometer rapidly. After preprocessing of sample data, Raman spectra are input to CNN for identification training and validation. An optimized CNN with more layers is designed to enhance the identify ability for Raman spectra. In experiment, it compared the performance of PCA-SVM, the original CNN, and an optimized CNN for media identification. The PCA-SVM achieved high accuracy and precision rates of 99.19% and 98.39% respectively. The original CNN achieved an accuracy of 71.89% due to limited training dataset. The optimized CNN model achieved a perfect accuracy rate of 100% in identifying different culture media. To avoid overfitting risk, additional external test is performed with optimized CNN. The result confirmed that optimized CNN offering effectiveness in identifying media from different models and batches, with strong generalization ability. The findings in study may offer an efficient and cost-effective method for pharmaceutical companies, to ensure the consistency of culture media.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125608"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142866704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A fluorescent signal amplification strategy via host-guest recognition for cortisol detection. 通过主客识别的皮质醇检测荧光信号放大策略。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-19 DOI: 10.1016/j.saa.2024.125611
Jiao Wang, Jinming Kong, Xueji Zhang
{"title":"A fluorescent signal amplification strategy via host-guest recognition for cortisol detection.","authors":"Jiao Wang, Jinming Kong, Xueji Zhang","doi":"10.1016/j.saa.2024.125611","DOIUrl":"10.1016/j.saa.2024.125611","url":null,"abstract":"<p><p>Psychological stress is a major contributor to individual health disparities. Accurate and quantitative detection of stress markers is crucial preventing mental health related problems. Supramolecular chemistry is widely used in drug delivery, catalysis, sensors and other applications. However, due to the difficulty of host functionalization such as cyclodextrins and solid-state pillar[n], it is still a challenge to directly realize the detection of guests through host-guest recognition behavior. Here, we reported an atom transfer radical polymerization (ATRP) fluorescent biosensor for direct and selective detection of guest molecule stress marker cortisol, translating molecular recognition behavior into quantifiable detection signals. Realizes quantitative chemical detection and builds a portable and affordable sensing platform for quantitative detection of target molecules without complex cross-linking steps. Overcomes the disadvantages of traditional methods that require the use of antibodies or are difficult to functionalize during the host-guest recognition process. This ATRP fluorescent biosensor was fabricated by employing zinc phthalocyanine (ZnPc) as a photocatalyst under 630 nm wavelength radiation, β-CD-Br<sub>15</sub> as a macromolecular initiator, and fluorescein O-methacrylate (FMA-O) as a monomer for polymerization. The system provides ultra-high sensitivity for the detection of cortisol (limit of detection 0.47 ng/mL) and specificity for the detection of cortisol in the presence of interfering substances such as progesterone and urea. Selective and real sample experiments confirm the specificity and scalability of this mechanism can also be customized by the rational design of the host-guest complex to quantitatively detect various molecules. This study confirms the feasibility of using a cyclodextrin-centered macromolecular initiator as a capture and label-free fluorescent biosensor for cortisol, a stress biomarker.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125611"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Prediction of total lipids and fatty acids in black soldier fly (Hermetia illucens L.) dried larvae by NIR-hyperspectral imaging and chemometrics. 用nir高光谱成像和化学计量学方法预测黑兵蝇(Hermetia illucens L.)干燥幼虫的总脂和脂肪酸。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-19 DOI: 10.1016/j.saa.2024.125646
J P Cruz-Tirado, Matheus Silva Dos Santos Vieira, Ramon Sousa Barros Ferreira, José Manuel Amigo, Eduardo Augusto Caldas Batista, Douglas Fernandes Barbin
{"title":"Prediction of total lipids and fatty acids in black soldier fly (Hermetia illucens L.) dried larvae by NIR-hyperspectral imaging and chemometrics.","authors":"J P Cruz-Tirado, Matheus Silva Dos Santos Vieira, Ramon Sousa Barros Ferreira, José Manuel Amigo, Eduardo Augusto Caldas Batista, Douglas Fernandes Barbin","doi":"10.1016/j.saa.2024.125646","DOIUrl":"10.1016/j.saa.2024.125646","url":null,"abstract":"<p><p>The unique fatty acid composition of BSF larvae oil makes it suitable for various applications, including use in animal feed, aquaculture, biodiesel production, biomaterials, and the food industry. Determination of BSF larvae composition usually requires analytical methods with chemicals, thus needing emerging techniques for fast characterization of its composition. In this study, Near Infrared Hyperspectral Imaging (NIR-HSI) (928 - 2524 nm) coupled with chemometrics was applied to predict the lipid content and fatty acid composition in intact black soldier fly (BSF) larvae. Partial Least Squares Regression (PLSR) and Support Vectors Machine Regression (SVMR) models, combined with two variable selection methods, Interval Partial Least Squares (iPLS) and Bootstrapping Soft Shrinkage (BOSS), were compared. PLSR reached a good performance to predict myristic acid with Root Mean Square Error in prediction (RMSEP) = 0.45 %, while SVMR reached values of Ratio to Prediction Deviation (RPD) > 3 to predict total lipid content, lauric acid, myristic acid, palmitic acid and oleic acid. In addition, selecting wavelength by BOSS improved PLSR models (6 - 15 % increases in RPD), while iPLS improved SVMR model to predict palmitic acid (16 % increases in RPD). The study emphasizes the advantages of NIR-HSI as a non-invasive, rapid method for lipid and fatty acid quantification, which can be highly valuable for industrial applications such as monitoring BSF larvae feeding systems to ensure high-quality oil production.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125646"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142883791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Raman scattering of water in vicinity of polar complexes: Computational insight into baseline subtraction. 极性络合物附近水的拉曼散射:基线减法的计算洞察力。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-20 DOI: 10.1016/j.saa.2024.125648
Christina Karafyllia, Jiří Kessler, Jana Hudecová, Josef Kapitán, Petr Bouř
{"title":"Raman scattering of water in vicinity of polar complexes: Computational insight into baseline subtraction.","authors":"Christina Karafyllia, Jiří Kessler, Jana Hudecová, Josef Kapitán, Petr Bouř","doi":"10.1016/j.saa.2024.125648","DOIUrl":"10.1016/j.saa.2024.125648","url":null,"abstract":"<p><p>Water is a greatly convenient solvent in Raman spectroscopy. However, non-additive effects sometimes make its signal difficult to subtract. To understand these effects, spectra for clusters of model ions, including transition metal complexes and water molecules, were simulated and analyzed. A combined molecular mechanics/quantum mechanics approach was taken to reveal how relative Raman scattering intensities depend on the distance from the solute and the excitation wavelength. The computations indicate a big effect of solute charge; for example, the sodium cation affects Raman scattering by water to a lesser extent than the chlorine anion. The modeling was able to qualitatively reproduce the experimental observation that a solution of a simple salt may work as a baseline better than pure water in many Raman experiments. For absorbing species, an additional scattering boost occurs due to the resonance effect. Simulations thus provide useful insight into solute-solvent interactions and their effects on measured spectra.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125648"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142908180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rapid detection of microplastics in chicken feed based on near infrared spectroscopy and machine learning algorithm. 基于近红外光谱和机器学习算法快速检测鸡饲料中的微塑料。
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Pub Date : 2025-03-15 Epub Date: 2024-12-20 DOI: 10.1016/j.saa.2024.125617
Yinuo Liu, Zhengting Huo, Mingyue Huang, Renjie Yang, Guimei Dong, Yaping Yu, Xiaohui Lin, Hao Liang, Bin Wang
{"title":"Rapid detection of microplastics in chicken feed based on near infrared spectroscopy and machine learning algorithm.","authors":"Yinuo Liu, Zhengting Huo, Mingyue Huang, Renjie Yang, Guimei Dong, Yaping Yu, Xiaohui Lin, Hao Liang, Bin Wang","doi":"10.1016/j.saa.2024.125617","DOIUrl":"10.1016/j.saa.2024.125617","url":null,"abstract":"<p><p>The main objective of this study was to evaluate the potential of near infrared (NIR) spectroscopy and machine learning in detecting microplastics (MPs) in chicken feed. The application of machine learning techniques in building optimal classification models for MPs-contaminated chicken feeds was explored. 80 chicken feed samples with non-contaminated and 240 MPs-contaminated chicken feed samples including polypropylene (PP), polyvinyl chloride (PVC), and polyethylene terephthalate (PET) were prepared, and the NIR diffuse reflectance spectra of all the samples were collected. NIR spectral properties of chicken feeds, three MPs of PP, PVC and PET, MPs-contaminated chicken feeds were firstly investigated, and principal component analysis was carried out to reveal the effect of MPs on spectra of chicken feed. Moreover, the raw spectral data were pre-processed by multiplicative scattering correction (MSC) and standard normal variate (SNV), and the characteristic variables were selected using the competitive adaptive re-weighted sampling (CARS) algorithm and the successive projections algorithm (SPA), respectively. On this basis, four machine learning methods, namely partial least squares discriminant analysis (PLSDA), back propagation neural network (BPNN), support vector machine (SVM) and random forest (RF), were used to establish discriminant models for MPs-contaminated chicken feed, respectively. The overall results indicated that SPA was a powerful tool to select the characteristic wavelength. SPA-SVM model was proved to be optimal in all constructed models, with a classification accuracy of 96.26% for unknow samples in test set. The results show that it is not only feasible to combine NIR spectroscopy with machine learning for rapid detection of microplastics in chicken feed, but also achieves excellent analysis results.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"329 ","pages":"125617"},"PeriodicalIF":0.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142904689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信